dimethyl[3-(2-{1-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperidin-4-yl}-1H-imidazol-1-yl)propyl]amine

• ChemBase ID: 321325
• Molecular Formular: C23H32N4O
• Molecular Mass: 380.52638
• Monoisotopic Mass: 380.25761166
• SMILES: [C@@H]1([C@@H](C1)c1ccccc1)C(=O)N1CCC(c2n(ccn2)CCCN(C)C)CC1
• Canonical SMILES: CN(CCCn1ccnc1C1CCN(CC1)C(=O)[C@@H]1C[C@H]1c1ccccc1)C
• InChI: InChI=1S/C23H32N4O/c1-25(2)12-6-13-26-16-11-24-22(26)19-9-14-27(15-10-19)23(28)21-17-20(21)18-7-4-3-5-8-18/h3-5,7-8,11,16,19-21H,6,9-10,12-15,17H2,1-2H3/t20-,21+/m0/s1
• InChIKey: FBEKQPWWFSHVMN-LEWJYISDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl[3-(2-{1-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperidin-4-yl}-1H-imidazol-1-yl)propyl]amine
• IUPAC Traditional name: dimethyl[3-(2-{1-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperidin-4-yl}imidazol-1-yl)propyl]amine
• Synonyms: N,N-dimethyl-3-[2-(1-{[(1R*,2R*)-2-phenylcyclopropyl]carbonyl}piperidin-4-yl)-1H-imidazol-1-yl]propan-1-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.9027203
• LogD (pH = 7.4): -0.0773289
• Log P: 2.1942604
• Molar Refractivity: 113.275 cm^3
• Polarizability: 43.72027 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.11
• LOG S: -3.78
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 7